(2-anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate

C26H25N3O4 — CID 3640317

IUPAC(2-anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)Nc1ccccc1
InChIInChI=1S/C26H25N3O4/c30-24(27-20-9-3-1-4-10-20)19-33-26(32)23-14-8-7-13-22(23)25(31)29-17-15-28(16-18-29)21-11-5-2-6-12-21/h1-14H,15-19H2,(H,27,30)
InChIKeyOVEVHIGAOCDINP-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.44
Rot. Bonds6

About (2-anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate

(2-anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate (PubChem CID 3640317) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate
PubChem CID3640317
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name(2-anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)Nc1ccccc1
InChIInChI=1S/C26H25N3O4/c30-24(27-20-9-3-1-4-10-20)19-33-26(32)23-14-8-7-13-22(23)25(31)29-17-15-28(16-18-29)21-11-5-2-6-12-21/h1-14H,15-19H2,(H,27,30)
InChIKeyOVEVHIGAOCDINP-UHFFFAOYSA-N
XLogP3.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate (CID 3640317) is (2-anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate is O=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate?
The InChIKey is OVEVHIGAOCDINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c30-24(27-20-9-3-1-4-10-20)19-33-26(32)23-14-8-7-13-22(23)25(31)29-17-15-28(16-18-29)21-11-5-2-6-12-21/h1-14H,15-19H2,(H,27,30).
What are the key properties of (2-anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate?
(2-anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate has a molecular weight of 443.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate is sourced from PubChem (CID 3640317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).